2-chloro-N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)propanamide

• ChemBase ID: 253884
• Molecular Formular: C10H8ClF2NO3
• Molecular Mass: 263.6252264
• Monoisotopic Mass: 263.01607724
• SMILES: C1(Oc2c(O1)ccc(NC(=O)C(Cl)C)c2)(F)F
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C10H8ClF2NO3/c1-5(11)9(15)14-6-2-3-7-8(4-6)17-10(12,13)16-7/h2-5H,1H3,(H,14,15)
• InChIKey: HEJRVSZXCMJVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)propanamide
• Synonyms: 2-chloro-N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)propanamide

Database IDs

• MDL Number: MFCD11127003
• PubChem SID: 164309794
• PubChem CID: 43184751

CALCULATED PROPERTIES

• Acid pKa: 13.212089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3330421
• LogD (pH = 7.4): 3.3330414
• Log P: 3.3330421
• Molar Refractivity: 54.0049 cm^3
• Polarizability: 21.139317 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.946

Product Information

• Purity: 95%